(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide

C8H11BrN2O2 — CID 165430639

IUPAC(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide
SMILESCC(=O)N[C@@H](C)C(=O)NCC#CBr
InChIInChI=1S/C8H11BrN2O2/c1-6(11-7(2)12)8(13)10-5-3-4-9/h6H,5H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKeyLBAQBIGJPXWVEB-LURJTMIESA-N
MW247.09 g/mol
LogP-0.02
Rot. Bonds3

About (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide

(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide (PubChem CID 165430639) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide
PubChem CID165430639
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide
SMILESCC(=O)N[C@@H](C)C(=O)NCC#CBr
InChIInChI=1S/C8H11BrN2O2/c1-6(11-7(2)12)8(13)10-5-3-4-9/h6H,5H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKeyLBAQBIGJPXWVEB-LURJTMIESA-N
XLogP-0.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

L-Alanylglycinamide
CID 7019037
Glycyl-l-alaninamide
CID 7019077
2-((1-Hydroxyethylidene)amino)-N-methylpropanimidic acid
CID 141892
(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide
CID 165430634
2-Acetamidopropanamide
CID 152381
N-Acetylalanyl-N-methylamide
CID 5484387
(S)-2-Acetamidopropanamide
CID 6950965
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 14259918
(2R)-2-amino-N-(3-oxobutan-2-yl)propanamide;hydrobromide
CID 90678145
2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide
CID 165430642
(2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide
CID 165430643
L-Alaninamide, L-alanyl-L-alanyl-
CID 7019944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide (CID 165430639) is (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide is CC(=O)N[C@@H](C)C(=O)NCC#CBr.
What is the InChIKey of (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide?
The InChIKey is LBAQBIGJPXWVEB-LURJTMIESA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-6(11-7(2)12)8(13)10-5-3-4-9/h6H,5H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide?
(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide has a molecular weight of 247.09 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)propanamide is sourced from PubChem (CID 165430639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).